(2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine

C17H27N3O — CID 97470922

IUPAC(2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CCN(C2CCOCC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C17H27N3O/c1-19(2)16-5-9-20(15-6-10-21-11-7-15)17(16)12-14-4-3-8-18-13-14/h3-4,8,13,15-17H,5-7,9-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyUSBJSKJAQDVYPX-SJORKVTESA-N
MW289.42 g/mol
LogP1.81
Rot. Bonds4

About (2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine

(2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine (PubChem CID 97470922) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine
PubChem CID97470922
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine
SMILESCN(C)[C@@H]1CCN(C2CCOCC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C17H27N3O/c1-19(2)16-5-9-20(15-6-10-21-11-7-15)17(16)12-14-4-3-8-18-13-14/h3-4,8,13,15-17H,5-7,9-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyUSBJSKJAQDVYPX-SJORKVTESA-N
XLogP1.81
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 97470609
(2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine
CID 97392082
3-[[(2S,3S)-3-(cyclopropylmethoxy)-1-(oxolan-3-yl)pyrrolidin-2-yl]methyl]pyridine
CID 131640472
[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 97470905
3-(oxan-4-ylmethyl)pyridine;hydrochloride
CID 175648027
(4aR,7R,7aR)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788724
(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832416
3-[(1-ethylpiperidin-4-yl)methyl]pyridine
CID 95821334
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 97470540
1-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]ethanamine;dihydrochloride
CID 119920848
3,3-dimethyl-1-(2-pyridin-3-ylethyl)piperidin-4-amine
CID 120775808
[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023561

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine (CID 97470922) is (2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine is CN(C)[C@@H]1CCN(C2CCOCC2)[C@H]1Cc1cccnc1.
What is the InChIKey of (2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine?
The InChIKey is USBJSKJAQDVYPX-SJORKVTESA-N. The full InChI is InChI=1S/C17H27N3O/c1-19(2)16-5-9-20(15-6-10-21-11-7-15)17(16)12-14-4-3-8-18-13-14/h3-4,8,13,15-17H,5-7,9-12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine?
(2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine has a molecular weight of 289.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,N-dimethyl-1-(oxan-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 97470922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).